Z94
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C1 | C3 | sing | 1.52Å | 1.49Å | |
| C1 | N4 | sing | 1.47Å | 1.44Å | |
| C2 | C5 | doub | 1.38Å | 1.44Å | Aromatic |
| C2 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| C3 | N7 | sing | 1.35Å | 1.36Å | |
| C3 | O8 | doub | 1.21Å | 1.22Å | |
| N4 | C9 | sing | 1.35Å | 1.39Å | |
| C5 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C11 | doub | 1.38Å | 1.42Å | Aromatic |
| N7 | C9 | sing | 1.34Å | 1.38Å | |
| C9 | O12 | doub | 1.21Å | 1.22Å | |
| C10 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| C13 | N14 | sing | 1.40Å | 1.41Å | |
| N14 | C15 | sing | 1.35Å | 1.39Å | |
| C15 | C16 | sing | 1.51Å | 1.51Å | |
| C15 | O17 | doub | 1.21Å | 1.23Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| N14 | HN14 | sing | 0.97Å | 1.00Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C16 | H16B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 120.4° | 110.6° |
| C2 | C1 | N4 | 120.2° | 110.6° |
| C1 | C2 | C5 | 120.0° | 119.9° |
| C1 | C2 | C6 | 122.3° | 119.9° |
| C2 | C1 | H1 | 89.3° | 110.6° |
| C3 | C1 | N4 | 103.8° | 103.6° |
| C1 | C3 | N7 | 106.7° | 105.7° |
| C1 | C3 | O8 | 125.1° | 127.2° |
| C3 | C1 | H1 | 111.1° | 110.6° |
| C1 | N4 | C9 | 109.9° | 106.7° |
| N4 | C1 | H1 | 111.3° | 110.7° |
| C1 | N4 | HN4 | 125.1° | 126.7° |
| C5 | C2 | C6 | 117.7° | 120.1° |
| C2 | C5 | C10 | 122.6° | 120.1° |
| C2 | C5 | H5 | 118.7° | 120.0° |
| C2 | C6 | C11 | 120.2° | 120.1° |
| C2 | C6 | H6 | 119.9° | 120.0° |
| N7 | C3 | O8 | 128.1° | 127.1° |
| C3 | N7 | C9 | 112.3° | 111.6° |
| C3 | N7 | HN7 | 123.9° | 124.1° |
| N4 | C9 | N7 | 107.2° | 112.5° |
| N4 | C9 | O12 | 125.3° | 123.8° |
| C9 | N4 | HN4 | 125.0° | 126.6° |
| C5 | C10 | C13 | 118.4° | 119.9° |
| C10 | C5 | H5 | 118.7° | 119.9° |
| C5 | C10 | H10 | 120.8° | 120.0° |
| C6 | C11 | C13 | 119.8° | 119.9° |
| C11 | C6 | H6 | 119.9° | 119.9° |
| C6 | C11 | H11 | 120.1° | 120.1° |
| N7 | C9 | O12 | 127.5° | 123.7° |
| C9 | N7 | HN7 | 123.9° | 124.3° |
| C10 | C13 | C11 | 121.3° | 119.9° |
| C10 | C13 | N14 | 115.0° | 120.0° |
| C13 | C10 | H10 | 120.8° | 120.1° |
| C11 | C13 | N14 | 123.6° | 120.1° |
| C13 | C11 | H11 | 120.1° | 120.0° |
| C13 | N14 | C15 | 127.0° | 120.0° |
| C13 | N14 | HN14 | 116.5° | 120.0° |
| N14 | C15 | C16 | 110.1° | 120.0° |
| N14 | C15 | O17 | 128.7° | 120.0° |
| C15 | N14 | HN14 | 116.5° | 120.0° |
| C16 | C15 | O17 | 121.2° | 120.0° |
| C15 | C16 | H16 | 109.5° | 109.5° |
| C15 | C16 | H16A | 109.4° | 109.5° |
| C15 | C16 | H16B | 109.4° | 109.5° |
| H16 | C16 | H16A | 109.5° | 109.5° |
| H16 | C16 | H16B | 109.5° | 109.5° |
| H16A | C16 | H16B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | N4 | 138.2° | 118.5° |
| C2 | C1 | C3 | H1 | 102.1° | 122.8° |
| C2 | C1 | N4 | H1 | 102.2° | 122.9° |
| C1 | C2 | C5 | C6 | 177.7° | 179.7° |
| C2 | C1 | C3 | N7 | 139.1° | 118.5° |
| C2 | C1 | C3 | O8 | 42.3° | 61.5° |
| C2 | C1 | N4 | C9 | 137.0° | 118.5° |
| C1 | C2 | C5 | C10 | 178.0° | 180.0° |
| C1 | C2 | C6 | C11 | 177.8° | 180.0° |
| C2 | C1 | N4 | HN4 | 43.0° | 61.5° |
| C1 | C2 | C5 | H5 | 2.0° | 0.0° |
| C1 | C2 | C6 | H6 | 2.2° | 0.1° |
| C3 | C1 | N4 | H1 | 119.6° | 118.5° |
| C3 | C1 | C2 | C5 | 23.8° | 100.0° |
| C3 | C1 | C2 | C6 | 158.6° | 80.3° |
| C1 | C3 | N7 | O8 | 178.6° | 180.0° |
| C3 | C1 | N4 | C9 | 1.2° | 0.0° |
| C1 | C3 | N7 | C9 | 2.8° | 0.0° |
| C3 | C1 | N4 | HN4 | 178.8° | 180.0° |
| C1 | C3 | N7 | HN7 | 177.2° | 180.0° |
| N4 | C1 | C2 | C5 | 155.3° | 145.9° |
| N4 | C1 | C2 | C6 | 27.1° | 33.9° |
| N4 | C1 | C3 | N7 | 0.9° | 0.0° |
| N4 | C1 | C3 | O8 | 179.5° | 180.0° |
| C1 | N4 | C9 | HN4 | 180.0° | 180.0° |
| C1 | N4 | C9 | N7 | 2.9° | 0.0° |
| C1 | N4 | C9 | O12 | 175.7° | 179.9° |
| C2 | C5 | C10 | H5 | 180.0° | 180.0° |
| C5 | C2 | C6 | C11 | 0.2° | 0.3° |
| C2 | C5 | C10 | C13 | 0.3° | 0.0° |
| C5 | C2 | C1 | H1 | 90.3° | 22.8° |
| C5 | C2 | C6 | H6 | 179.8° | 179.8° |
| C2 | C5 | C10 | H10 | 179.7° | 180.0° |
| C6 | C2 | C5 | C10 | 0.3° | 0.3° |
| C2 | C6 | C11 | H6 | 180.0° | 180.0° |
| C2 | C6 | C11 | C13 | 0.5° | 0.0° |
| C6 | C2 | C1 | H1 | 87.2° | 156.9° |
| C6 | C2 | C5 | H5 | 179.7° | 179.7° |
| C2 | C6 | C11 | H11 | 179.5° | 180.0° |
| C3 | N7 | C9 | N4 | 3.6° | 0.1° |
| C3 | N7 | C9 | HN7 | 180.0° | 179.9° |
| C3 | N7 | C9 | O12 | 174.9° | 180.0° |
| N7 | C3 | C1 | H1 | 118.8° | 118.7° |
| O8 | C3 | N7 | C9 | 178.6° | 180.0° |
| O8 | C3 | C1 | H1 | 59.8° | 61.3° |
| O8 | C3 | N7 | HN7 | 1.4° | 0.1° |
| N4 | C9 | N7 | O12 | 178.5° | 179.9° |
| C9 | N4 | C1 | H1 | 120.8° | 118.5° |
| N4 | C9 | N7 | HN7 | 176.4° | 180.0° |
| C5 | C10 | C13 | H10 | 180.0° | 180.0° |
| C5 | C10 | C13 | C11 | 1.0° | 0.2° |
| C5 | C10 | C13 | N14 | 179.3° | 180.0° |
| C6 | C11 | C13 | C10 | 1.1° | 0.3° |
| C6 | C11 | C13 | H11 | 180.0° | 180.0° |
| C6 | C11 | C13 | N14 | 179.3° | 180.0° |
| N7 | C9 | N4 | HN4 | 177.1° | 180.0° |
| O12 | C9 | N4 | HN4 | 4.3° | 0.0° |
| O12 | C9 | N7 | HN7 | 5.1° | 0.1° |
| C10 | C13 | C11 | N14 | 178.1° | 179.7° |
| C10 | C13 | N14 | C15 | 158.6° | 33.3° |
| C13 | C10 | C5 | H5 | 179.7° | 180.0° |
| C10 | C13 | C11 | H11 | 178.9° | 179.7° |
| C10 | C13 | N14 | HN14 | 21.4° | 146.7° |
| C11 | C13 | N14 | C15 | 23.1° | 146.4° |
| C13 | C11 | C6 | H6 | 179.5° | 179.9° |
| C11 | C13 | C10 | H10 | 179.0° | 179.7° |
| C11 | C13 | N14 | HN14 | 156.9° | 33.6° |
| C13 | N14 | C15 | HN14 | 180.0° | 179.9° |
| C13 | N14 | C15 | C16 | 179.4° | 174.7° |
| C13 | N14 | C15 | O17 | 0.0° | 5.3° |
| N14 | C13 | C10 | H10 | 0.7° | 0.0° |
| N14 | C13 | C11 | H11 | 0.8° | 0.0° |
| N14 | C15 | C16 | O17 | 179.5° | 180.0° |
| N14 | C15 | C16 | H16 | 179.5° | 0.0° |
| N14 | C15 | C16 | H16A | 59.5° | 120.0° |
| N14 | C15 | C16 | H16B | 60.5° | 120.0° |
| C16 | C15 | N14 | HN14 | 0.6° | 5.2° |
| C15 | C16 | H16 | H16A | 120.0° | 120.0° |
| C15 | C16 | H16 | H16B | 120.0° | 120.0° |
| C15 | C16 | H16A | H16B | 119.9° | 120.0° |
| O17 | C15 | N14 | HN14 | 180.0° | 174.7° |
| O17 | C15 | C16 | H16 | 0.0° | 180.0° |
| O17 | C15 | C16 | H16A | 120.0° | 60.0° |
| O17 | C15 | C16 | H16B | 120.0° | 60.0° |
| H1 | C1 | N4 | HN4 | 59.2° | 61.5° |
| H5 | C5 | C10 | H10 | 0.3° | 0.0° |
| H6 | C6 | C11 | H11 | 0.5° | 0.1° |
| H16 | C16 | H16A | H16B | 120.0° | 120.0° |
